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PUBCHEM-ZINC06361482

 MMsINC code: MMs03686976
Type: Ionized
Formula: C9H17N4O2-
SMILES:   O=C([O-])C(N)CC1CCCN(C1)C(N)=N
InChI:   InChI=1/C9H18N4O2/c10-7(8(14)15)4-6-2-1-3-13(5-6)9(11)12/h6-7H,1-5,10H2,(H3,11,12)(H,14,15)/p-1/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.40198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -0.58322  SlogP: -1.94083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094432  Sterimol/B1: 2.45956  Sterimol/B2: 2.59152  Sterimol/B3: 3.43649
  Sterimol/B4: 6.26249  Sterimol/L: 12.6215 
 
 Surface and Volume Properties
  Accessible surface: 418.923  Positive charged surface: 292.76  Negative charged surface: 126.164  Volume: 206.875
  Hydrophobic surface: 172.086  Hydrophilic surface: 246.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03686975
PUBCHEM-ZINC06361482